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PUBCHEM-ZINC06424140

 MMsINC code: MMs03724085
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1cccc1CNC(=O)C1CC=CCC1c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C20H19N3O2S/c24-19(21-12-13-6-5-11-26-13)15-8-2-1-7-14(15)18-22-17-10-4-3-9-16(17)20(25)23-18/h1-6,9-11,14-15H,7-8,12H2,(H,21,24)(H,22,23,25)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=50.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -3.74726  SlogP: 4.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147764  Sterimol/B1: 3.33074  Sterimol/B2: 3.53148  Sterimol/B3: 3.8898
  Sterimol/B4: 10.1114  Sterimol/L: 14.1029 
 
 Surface and Volume Properties
  Accessible surface: 588.744  Positive charged surface: 344.507  Negative charged surface: 238.529  Volume: 342
  Hydrophobic surface: 481.712  Hydrophilic surface: 107.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.